MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02213979

Type: Neutral
Formula: C₁₅H₁₇NO₂S

SMILES:

S(=O)(=O)(N(CC)c1ccccc1C)c1ccccc1

InChI:

InChI=1/C15H17NO2S/c1-3-16(15-12-8-7-9-13(15)2)19(17,18)14-10-5-4-6-11-14/h4-12H,3H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.342 kcal/mol

Physical Properties
Molecular Weight: 275.372 g/mol	logS: -3.60998	SlogP: 3.21022	Reactive groups: 0

Topological Properties
Globularity: 0.21158	Sterimol/B1: 2.23016	Sterimol/B2: 2.85813	Sterimol/B3: 6.03157
Sterimol/B4: 6.22532	Sterimol/L: 12.844

Surface and Volume Properties
Accessible surface: 471.607	Positive charged surface: 261.386	Negative charged surface: 210.221	Volume: 267
Hydrophobic surface: 406.605	Hydrophilic surface: 65.002

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.